The present invention relates generally to materials, and, more particularly to a process for the rational development of materials used in chemical processes, including but not limited to heterogeneous catalysts. This novel process when applied to heterogeneous catalysts is referred to as a catalyst development engine.
The still emerging, recent application of combinatorial chemistry to high-speed high throughput synthesis and screening of materials does not adequately address the commercial requirements that a catalyst must meet. Current combinatorial methods are based on random screening of large libraries of materials, prepared and evaluated under unrealistic conditions that are difficult to scale up. Thus, little useful knowledge is derived from such experiments to guide the selection of the next set of experiments or materials. In order to reduce the time to market for new catalysts and processes, the catalysts must be synthesized using scalable methods and evaluated under real-world conditions as quickly as possible.
Thus, there is a need in the art to rapidly and efficiently identify routes to new materials by using computational (modeling) and high-throughput (HTP) synthesis and evaluation methodologies.
The present invention satisfies this need by providing a system and method to rapidly and efficiently identify routes to new materials by using computational (modeling) and high-throughput (HTP) synthesis and evaluation methodologies. These methodologies are integrated under a powerful informatics umbrella package that optimizes learning and knowledge.
Additional advantages of the invention will be set forth in part in the description which follows, and in part will be learned from the description, or may be learned by practice of the invention. The advantages of the invention will be realized and attained by means of the elements and combinations particularly pointed out in the appended claims.
In accordance with the purpose of the invention, as embodied and broadly described herein, the invention comprises a process for providing a rapid approach to the rational development of scalable high-performance materials used in chemical processes, the process including: (a) a high-throughput data generation cycle for rapidly generating informative data in a high-throughput mode for virtual and experimental evaluation of new materials; (b) a knowledge generation cycle that uses input from existing experimental data, correlations generated from experimental, theoretical, and/or modeling findings, theoretical and modeling investigations and the combination thereof in order to generate: (i) working hypotheses and (ii) suggested steps for experimental and/or theoretical investigations to guide the search for better materials; (c) a knowledge repository for storing the data generated by the high-throughput data generation cycle and for storing the knowledge generated by the knowledge generation cycle; and (d) a software/hardware platform that integrates the high-throughput data generation cycle with the knowledge generation cycle.
It is to be understood that both the foregoing general description and the following detailed description are exemplary and explanatory only and they are not in any way restrictive of the invention, as claimed.
There has thus been outlined, rather broadly, the more important features of the invention in order that the detailed description thereof that follows may be better understood, and in order that the present contribution to the art may be better appreciated. There are, of course, additional features of the invention that will be described below and which will form the subject matter of the claims appended hereto.
In this respect, before explaining at least one embodiment of the invention in detail, it is to be understood that the invention is not limited in its application to the details of construction and to the arrangements of the components set forth in the following description or illustrated in the drawings. The invention is capable of other embodiments and of being practiced and carried out in various ways. Also, it is to be understood that the phraseology and terminology employed herein, as well as the abstract included below, are for the purpose of description and should not be regarded as limiting.
As such, those skilled in the art will appreciate that the conception upon which this disclosure is based may readily be utilized as a basis for the designing of other structures, methods and systems for carrying out the several purposes of the present invention. It is important, therefore, that the claims be regarded as including such equivalent constructions insofar as they do not depart from the spirit and scope of the present invention.